4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide

C18H13BrN2O5 — CID 135486266

IUPAC4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide
SMILESCc1cc(=O)oc2c(C=NNC(=O)c3ccc(Br)cc3O)c(O)ccc12
InChIInChI=1S/C18H13BrN2O5/c1-9-6-16(24)26-17-11(9)4-5-14(22)13(17)8-20-21-18(25)12-3-2-10(19)7-15(12)23/h2-8,22-23H,1H3,(H,21,25)
InChIKeyYFSAHGCEEPUBHC-UHFFFAOYSA-N
MW417.22 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide

4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide (PubChem CID 135486266) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide
PubChem CID135486266
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide
SMILESCc1cc(=O)oc2c(C=NNC(=O)c3ccc(Br)cc3O)c(O)ccc12
InChIInChI=1S/C18H13BrN2O5/c1-9-6-16(24)26-17-11(9)4-5-14(22)13(17)8-20-21-18(25)12-3-2-10(19)7-15(12)23/h2-8,22-23H,1H3,(H,21,25)
InChIKeyYFSAHGCEEPUBHC-UHFFFAOYSA-N
XLogP3.04
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136759632
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246
4-bromo-2-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135511247
4-bromo-N-(furan-2-ylmethylideneamino)-2-hydroxybenzamide
CID 722431
N-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-4-methylbenzamide
CID 136786921
7-hydroxy-8-[(4-methoxyphenyl)iminomethyl]-4-methylchromen-2-one
CID 135799900
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 719568
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 137203260
N-(anthracen-9-ylmethylideneamino)-5-bromo-2-hydroxybenzamide
CID 71960210
N-[(E)-(6-hydroxy-4-methyl-2-oxochromen-5-yl)methylideneamino]pyridine-4-carboxamide
CID 136650800
5-bromo-N-[(2,6-dichlorophenyl)methylideneamino]-2-hydroxybenzamide
CID 2246619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide (CID 135486266) is 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide is Cc1cc(=O)oc2c(C=NNC(=O)c3ccc(Br)cc3O)c(O)ccc12.
What is the InChIKey of 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide?
The InChIKey is YFSAHGCEEPUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-9-6-16(24)26-17-11(9)4-5-14(22)13(17)8-20-21-18(25)12-3-2-10(19)7-15(12)23/h2-8,22-23H,1H3,(H,21,25).
What are the key properties of 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide?
4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide has a molecular weight of 417.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroxy-N-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylideneamino]benzamide is sourced from PubChem (CID 135486266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).